From lim@rani.chem.yale.edu Fri Feb 11 00:21:27 1994 Received: from rani.chem.yale.edu for lim@rani.chem.yale.edu by www.ccl.net (8.6.4/930601.1506) id XAA19235; Thu, 10 Feb 1994 23:30:43 -0500 Received: by rani.chem.yale.edu; Thu, 10 Feb 94 23:30:33 -0500 From: Dongchul Lim Message-Id: <9402110430.AA08218@rani.chem.yale.edu> Subject: Re: religious debate To: chemistry@ccl.net (Computational Chemistry) Date: Thu, 10 Feb 94 23:30:32 EST In-Reply-To: <9402110209.AA25216@neon.chem.utk.edu>; from "Edward Wolpert" at Feb 10, 94 9:09 pm X-Mailer: ELM [version 2.3 PL11] === One more bomb to the battle field === The question of which language is the best depends on what you want to do with it and how experienced you and your colleagues are with that language. If the majority of members in a group are familiar with a particular language, it'll be much more effective to do a co-work with that language, unless it has tremendous deficiencies. Likewise, if you're very familiar with one language, there are not many reasons to code in other languages. Objected-oriented, graphics, or operating system-related programs can be written more efficiently with C or object-oriented languages such as SmallTalk and C++. But if you're going to write a simple number crunching program such as Huckel Theory, you'll never need C++. You could do it with fortran, basic, perl, awk... Maybe even with Korn shell script. Or maybe with Texas Instrument calculator. -D From mw@crystal.uwa.edu.au Fri Feb 11 04:21:33 1994 Received: from uniwa.uwa.edu.au for mw@crystal.uwa.edu.au by www.ccl.net (8.6.4/930601.1506) id DAA21436; Fri, 11 Feb 1994 03:56:17 -0500 Received: from graf.crystal.uwa.edu.au (graf.crystal.uwa.edu.au [130.95.232.1]) by uniwa.uwa.edu.au (8.6.4/8.6.4) with SMTP id QAA07953 for ; Fri, 11 Feb 1994 16:56:12 +0800 Received: from pack.crystal.uwa.edu.au by graf.crystal.uwa.edu.au with SMTP (5.61+IDA+MU) id AA10778; Fri, 11 Feb 1994 17:36:59 +0800 From: mw@crystal.uwa.edu.au (Magda Wajrak) Message-Id: <9402110846.AA07675@pack.crystal.uwa.edu.au> Subject: Ir spectra of...? To: chemistry@ccl.net Date: Fri, 11 Feb 94 16:46:07 WST Mailer: Elm [revision: 70.85] Dear Netters, I am desperately trying to find i.r. spectra of the following compounds. I have done a thorough literature search, but I am worried that I might have missed something. I any one knows of any references which might have the spectra of any of these compounds I would appreciate their help. Thank you very much 1. 1,2-Bis(F-alkyl)cyclo-1,2-diaza-3,4,5,6-tetrasulfanes, RfN-S4-NRf 2. S4(NH)2, Tetrasulfur Diimide Magda Wajrak (PhD student) mw@crystal.uwa.edu.au From tgtatj@chem.tue.nl Fri Feb 11 06:22:20 1994 Received: from mailhost.tue.nl for tgtatj@chem.tue.nl by www.ccl.net (8.6.4/930601.1506) id GAA22088; Fri, 11 Feb 1994 06:02:46 -0500 From: Received: from ta0.chem.tue.nl (ta1.chem.tue.nl) by mailhost.tue.nl with SMTP id AA16736 (5.65c/IDA-1.4.4 for ); Fri, 11 Feb 1994 12:02:41 +0100 Received: by ta0.chem.tue.nl id AA13982 (5.64+/TUE-1.1 for chemistry@ccl.net); Fri, 11 Feb 94 12:03:15 +0100 Message-Id: <9402111103.AA13982@ta0.chem.tue.nl> Subject: postdoc Cray Research Grant To: chemistry@ccl.net Date: Fri, 11 Feb 1994 12:03:14 +0100 (MET) Cc: tgtatj@chem.tue.nl X-Mailer: ELM [version 2.4 PL23] Content-Type: text Content-Length: 1887 The Theory-group of the Laboratory for Inorganic Chemistry and Catalysis at the Eindhoven University of Technology has at the moment a vacancy for a POSTDOC for one year. The postdoc will work in the HIGH-DIMENSIONAL QUANTUM DYNAMICS project. In this project quantum effects in the reactions of small molecules on simple surfaces of transition metals are studied. Using grid methods the time-dependent Schroedinger-equation is solved. The wavefunction is written as a sum of products of single-particle functions. This leads to the multi-configuration time-dependent Hartree-method (MCTDH).[1,2] The Schroedinger-equation is replaced by a set of equations of motion for the single-particle functions. In general it is only possible to do 1D, 2D, and 3D studies when you try to solve the Schroedinger-equation directly. MCTDH makes it possible to study systems with more degrees of freedom. The implementation of MCTDH used in Eindhoven uses object-oriented programming (C++). Test have been done on a 2D model of the H2 dissociation on copper. At the moment the dissociation of CH4 on nickel is studied (3D and 4D models). Other reactions of interest are the CO oxidation on various transition metals (5D), the scattering of linear molecules from surfaces (5D), and higher-dimensional models of H2 dissociation. The project is financed by the Netherlands Organization for National Computer Facilities (NCF) via a Cray Research University Grant. The position is to be filled as soon as possible. For more information and applications contact Dr. A.P.J. Jansen T/TAK, TUE P.O. Box 513 5600 MB Eindhoven The Netherlands tel.: (040) 47 50 37 fax.: (040) 45 50 54 Email: tgtatj@chem.tue.nl References: [1] U. Manthe, H.-D. Meyer, and L.S. Cederbaum J.Chem.Phys. 97 (1992) 3199. [2] A.P.J. Jansen, J.Chem.Phys. 99 (1993) 4055. From reinert@VAX.MPIZ-KOELN.MPG.d400.de Fri Feb 11 08:21:56 1994 Received: from ixgate02.dfnrelay.d400.de for reinert@VAX.MPIZ-KOELN.MPG.d400.de by www.ccl.net (8.6.4/930601.1506) id IAA23516; Fri, 11 Feb 1994 08:11:27 -0500 From: X400-Received: by mta d400relay in /PRMD=dfnrelay/ADMD=d400/C=de/; Relayed; Fri, 11 Feb 1994 14:11:22 +0100 X400-Received: by /PRMD=MPG/ADMD=D400/C=DE/; Relayed; Fri, 11 Feb 1994 16:13:34 +0100 Date: Fri, 11 Feb 1994 16:13:34 +0100 X400-Originator: reinert@VAX.MPIZ-KOELN.MPG.d400.de X400-Recipients: non-disclosure:; X400-MTS-Identifier: [/PRMD=MPG/ADMD=D400/C=DE/;940211141334] X400-Content-Type: P2-1984 (2) Content-Identifier: 12 Conversion: Prohibited Alternate-Recipient: Allowed Message-ID: <12*/S=reinert/OU=VAX/O=MPIZ-KOELN/PRMD=MPG/ADMD=d400/C=de/@MHS> To: chemistry@ccl.net Subject: FOLDER? Dear fellow netters, I am interested in the Homology Modeling program FOLDER. I have e-mailed S.Srinivasan (one of the authors) but did not get a reply. Can anybody tell me where to get this software, please? Many thanks in advance! Peter Reinert Peter Reinert (ZWDV), Max-Planck-Institut fuer Zuechtungsforschung, Carl-von-Linne-Weg 10, 50829 Koeln, Germany Phone: ++49/221/5062-539 or -538 or -537, FAX: ++49/221/5062-513 "reinert@vax.mpiz-koeln.mpg.d400.de" From fredvc@esvax.dnet.dupont.com Fri Feb 11 08:29:43 1994 Received: from gatekeeper.es.dupont.com for fredvc@esvax.dnet.dupont.com by www.ccl.net (8.6.4/930601.1506) id IAA23836; Fri, 11 Feb 1994 08:29:42 -0500 From: Received: by gatekeeper.es.dupont.com (5.65/ULTRIX-mjr-062991); id AA06169; Fri, 11 Feb 94 08:29:40 -0500 Received: by esds01.es.dupont.com (5.65/ULTRIX-mjr-063191); id AA05588; Fri, 11 Feb 94 08:28:59 -0500 Message-Id: <9402111328.AA05588@esds01.es.dupont.com> Received: from esvax.dnet; by esds01.dnet; Fri, 11 Feb 94 08:29:39 EST Date: Fri, 11 Feb 94 08:29:39 EST To: wolpert@neon.chem.utk.edu Cc: mail11:esvax::;@ccl.net (@dis:chem), fredvc@esvax.dnet.dupont.com To: chemistry@ccl.net, wolpert@neon.chem.utk.edu Subject: CCL: religious debate I usually avoid consuming band width for computational theology (e.g., FORTRAN vs. C; Vector-parallel vs. scalable PP; etc.) but a recent posting needs a response, if only to provide a alternate perspective to the "young" readers of this list. Edward Volpert writes: >> Much of what is written for computers currently is in C or C++. >>Yet banks still use Cobol, and Fortran is popular with chemistist. >>To be honest, those aren't that readable... you have to train yourself >>to understand what is going on. In C, you can write some really bone-head >>statements. C++ restricts you somewhat, but if you wanted, you stil can >>write unreadable code. FREDVC: It is true that you can write incomprehensible code in ANY language. However, having just gone through a self-tutorial in C, I consider it to be MUCH EASIER to do so in C!!. >> IMHO, it's hard to really optimize fortran code, and >>the compilers out there can't do it as well as someone can opt C code. >>If someone wanted to try to re-write HONDO in C, I believe it would run >>faster. FREDVC: I have a problem with parts of this. (a) I don't consider it to be that hard to optimize FORTRAN. (I began to worry about this 9-10 years ago in a serious way, when our first CRAY came in.) What I have consistently found is that there are some good programming practices which, if adhered to scrupulously, provide improved performance on a wide variety of platforms including vector machines. Perhaps your view is shaped by being more experienced in C than in FORTRAN. (b) FORTRAN compilers are pretty sophisticated these days. I am told, in fact, that todays best compilers can beat hand-optimized assembler code in many instances. If this is true, there may not be as much of a "C advantage" as one might think. I have done some simple kernels on a CRAY Y-MP in both C & FORTRAN, and their execution speeds are the same within "experimental error". It may well be, however, that CRAY Research, Inc., has put special effort into insuring "comparability". >> Now the real question: Who wants to try that? >>This debate will not end until someone does just that. Period. When you can >>compare real applications that are as intensive as HONDO, then well have >>facts about the best programming lang, not just emotions. Of course, then >>we could always try APL for HONDO, perhaps that's faster? Nahhh... FREDVC: This is not as simple as it looks: (1) Which version of HONDO do we use as a reference point, GAMESS-87, GAMESS-92, GAMESS-UK?? (2) Do we compare to the FORTRAN code as it stands, or do we allow for its optimization as well?? Do we optimize for a vector-parallel platform or a scalable parallel-processing platform?? etc. No criticism is intended; I just want to highlight that this is not as simple an issue as it would appear at first glance. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ FREDERIC A. VAN-CATLEDGE Scientific Computing Division || Office: (302) 695-1187 or 529-2076 Central Research & Development Dept. || The DuPont Company || FAX: (302) 695-9658 P. O. Box 80320 || Wilmington DE 19880-0320 || Internet: fredvc@esvax.dnet.dupont.com -------------------------------------------------------------------------------- Opinions expressed in this electronic message should ***> NOT <*** be taken to represent the official position(s) of the DuPont Company. *****> ANY OPINIONS EXPRESSED ARE THE PERSONAL VIEWS OF THE AUTHOR ONLY. <***** ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ From hogue@canada.den.mmc.com Fri Feb 11 11:21:51 1994 Received: from canada.den.mmc.com for hogue@canada.den.mmc.com by www.ccl.net (8.6.4/930601.1506) id KAA25498; Fri, 11 Feb 1994 10:34:51 -0500 Received: by canada.den.mmc.com (4.1/1.34.a) id AA08901; Fri, 11 Feb 94 08:34:17 MST Date: Fri, 11 Feb 94 08:34:17 MST From: hogue@canada.den.mmc.com (Pat Hogue 1-2183) Message-Id: <9402111534.AA08901@canada.den.mmc.com> To: chemistry@ccl.net Subject: Satellite video Does anyone know if the ACS satellite presentation for March 29th entitled "Molecular Modeling: The Small-Molecule Approach (Success Stories)" is being offerred anywhere in the Denver or Front Range region? It appears as though CSM, CSU and CU are not goint to participate. The cost per site of $2200 or cost per head of $200 is not a little high for aerospace folks. Pat Hogue From raman@bioc01.uthscsa.edu Fri Feb 11 11:28:26 1994 Received: from thorin.uthscsa.edu for raman@bioc01.uthscsa.edu by www.ccl.net (8.6.4/930601.1506) id KAA25623; Fri, 11 Feb 1994 10:43:39 -0500 Received: from bioc01.uthscsa.edu by thorin.uthscsa.edu with SMTP; Fri, 11 Feb 1994 9:44:23 -0600 (CST) Received: by bioc01.uthscsa.edu (4.1/SMI-4.1) id AA29246; Fri, 11 Feb 94 09:43:56 CST From: raman@bioc01.uthscsa.edu (C.S.RAMAN) Message-Id: <9402111543.AA29246@bioc01.uthscsa.edu> Subject: Re: CCL:FOLDER? To: reinert@VAX.MPIZ-KOELN.MPG.d400.de Date: Fri, 11 Feb 1994 09:43:55 -0600 (CST) Cc: chemistry@ccl.net In-Reply-To: <12*/S=reinert/OU=VAX/O=MPIZ-KOELN/PRMD=MPG/ADMD=d400/C=de/@MHS> from "reinert@VAX.MPIZ-KOELN.MPG.d400.de" at Feb 11, 94 04:13:34 pm X-Mailer: ELM [version 2.4 PL3] Content-Type: text Content-Length: 1367 > I am interested in the Homology Modeling program FOLDER. I have e-mailed > S.Srinivasan (one of the authors) but did not get a reply. > Can anybody tell me where to get this software, please? I communicated with the authors in early December and was told that the program hasn't reached a stage where it can be distributed. I believe they are trying to find a way to do the same. If I hear anything more, I will pass the information along. In the meanwhile, you can try a program called PROMOD, which essentially does homology modelling and is available free of charge (just the object code). Cheers -raman -- C.S.Raman raman@bioc01.uthscsa.edu - Internet UNIX Programming & Administration 70412.2354@compuserve.com - CIS SPARC & SGI Systems raman@hermes.chpc.utexas.edu - CHPC Department of Biochemistry c.raman@launchpad.unc.edu UTHSCSA 7703 Floyd Curl Dr. (210) 567-6623 [Tel] San Antonio, TX 78284-7760 (210) 567-6595 [Fax] ****************************************************************************** If a man's wit be wandering, let him study the Mathematics -Francis Bacon ****************************************************************************** From h.rzepa@ic.ac.uk Fri Feb 11 13:21:38 1994 Received: from punch.ic.ac.uk for h.rzepa@ic.ac.uk by www.ccl.net (8.6.4/930601.1506) id MAA27157; Fri, 11 Feb 1994 12:44:21 -0500 Received: from sg1.cc.ic.ac.uk by punch.ic.ac.uk with SMTP (PP) id <21666-0@punch.ic.ac.uk>; Fri, 11 Feb 1994 17:40:44 +0000 Received: from macb.ch by cscmgb.cc.ic.ac.uk (920330.SGI/4.0) id AA26555; Fri, 11 Feb 94 17:43:16 GMT Message-Id: <9402111743.AA26555@cscmgb.cc.ic.ac.uk> X-Sender: rzepa@sg1.cc.ic.ac.uk Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Fri, 11 Feb 1994 17:43:45 +0000 To: CHEMISTRY@ccl.net From: h.rzepa@ic.ac.uk (Henry Rzepa) (Henry Rzepa) Subject: Chemistry MIME types. Along with increasing use of world wide webb information browsers comes a recognition that we need to use "live" chemical information, not just pretty "bitmap" images. The content of any particular file is defined by its "MIME type". Hence these can be text, image, audio, video, application etc etc. There are in fact 7 primary types. Under this there are sub-sets, for example application/word to indicate a word document etc. It struck me that we need perhaps an 8th type, for chemistry. For example; chemistry/pdb chemistry/csd chemistry/cif etc etc. The user would associate each with their favourite "viewer", ideally capable of picking up the qualifier and treating it accordingly. One might even one day get intelligent e-mail programs that would convert the chemical mime type into an on-screen structure, embedded amongst the text etc. I sent this suggestion to Nathaniel Borenstein, one of the two (?) global coordinators of the MIME initiative, and received a highly enthusiastic response for the general concept. However, he urged the community to prepare an Internet discussion document to thrash out the detail. To provide material for such a document, I now solicit the net. But keep it short please! Dr Henry Rzepa, Dept. Chemistry, Imperial College, LONDON SW7 2AY; rzepa@ic.ac.uk via Eudora 2.01, Tel:+44 71 225 8339, Fax:+44 71 589 3869. >From June '94: (44) 171 584 5774, Fax: (44) 171 584 5804 http://www.ch.ic.ac.uk/rzepa.html From eslone@mason1.gmu.edu Fri Feb 11 13:26:35 1994 Received: from mason1.gmu.edu for eslone@mason1.gmu.edu by www.ccl.net (8.6.4/930601.1506) id MAA27130; Fri, 11 Feb 1994 12:38:31 -0500 Received: by mason1.gmu.edu (5.65/DEC-Ultrix/4.3/GMUv3) id AA18219; Fri, 11 Feb 1994 12:38:30 -0500 Message-Id: <9402111738.AA18219@mason1.gmu.edu> Subject: Nomenclature Programs To: chemistry@ccl.net Date: Fri, 11 Feb 1994 12:38:30 -0500 (EST) From: "J. Eric Slone" X-Mailer: ELM [version 2.4 PL23] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 2175 Dear Netters: Here is the information on the responses I received for a program to translate an IUPAC name to a structure. I appreciate all of the response I received on this query. I have uploaded a Mac program called IUPAC.SIT to the ccl.net archives. This program came from Compuserve and is currently in the /incoming directory. I'm not sure where it will end up once it's moved. Since I don't have a Mac, and have no way to play with it, I can't provide any comments on it. For Windows, there is a program which many people wrote to me about, and was mentioned in last week's C&EN called ChemNameStru. It's available >from ChemInnovation Software, (619) 566-2846, San Diego, CA, USA. Their literature posts a price of $149, academic $129, "regular price" $249. There is also a DOS program which was mentioned in many of the messages, but I don't have any contact information. The price is somewhere around $300. What I'd really like to see someday is a program that can take a structure as input and generate a name for it. Perhaps even have a database of trivial names and display those also. I don't suppose any of the people out there involved in the "religious" discussion about programming languages would care to tackle this one? Just to put in my 10 cents on that topic, when I was working as a programmer, I wrote code in Basic, Cobol, Pascal, Fortran, and C. I have to say, C was the best of the languages (in my humble opinion). Thanks again to all who responded, Eric PS: Does anyone have a free/shareware program to translate to/from SMILES notation? ________________________________________________________________________________ J. Eric Slone Scientific Consulting Services Serving Government & Industry Since 1982 Internet: eslone@mason1.gmu.edu Compuserve: 73757,2776 "True science teaches, above all, to Fax: (703) 751-6639 doubt, and to be ignorant." Voice: (703) 461-7078 Miguel do Unamuno ________________________________________________________________________________ From WILLIAMS%XRAY2@ULKYVX.LOUISVILLE.EDU Fri Feb 11 14:21:38 1994 Received: from ulkyvx.louisville.edu for WILLIAMS%XRAY2@ULKYVX.LOUISVILLE.EDU by www.ccl.net (8.6.4/930601.1506) id NAA27552; Fri, 11 Feb 1994 13:47:34 -0500 From: Received: from DECNET-MAIL (WILLIAMS@XRAY2) by ULKYVX.LOUISVILLE.EDU (PMDF V4.2-11 #3949) id <01H8RF5WYLRK8X016R@ULKYVX.LOUISVILLE.EDU>; Fri, 11 Feb 1994 13:45:47 EST Date: Fri, 11 Feb 1994 13:45:47 -0500 (EST) Subject: Software expiration ethics To: chemistry@ccl.net Message-id: <01H8RF5X1A7M8X016R@ULKYVX.LOUISVILLE.EDU> X-VMS-To: ULKYVX::IN%"chemistry@ccl.net" X-VMS-Cc: WILLIAMS MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Hello netters, I would like to raise an ethical question with repect to self-expiring software, that is, software which no longer functions after a certain time. 1) If the software has an expiration date, that fact should be mentioned up front. This applies to free software, too. The user has a right to know if his "free" software will suddenly quite working. For commercial software, expiration dates (if any) should be disclosed on any price list. 2) Commercial (i.e., not free) software which has an expiration date should never be offered for "purchase". It always should be offered for "lease" for the specified time period. I am interested in your reaction to these points, or any related points that are relevant. Don Williams dewill01@ulkyvx.louisville.edu From DSMITH@uoft02.utoledo.edu Fri Feb 11 15:21:44 1994 Received: from uoft02.utoledo.edu for DSMITH@uoft02.utoledo.edu by www.ccl.net (8.6.4/930601.1506) id PAA28500; Fri, 11 Feb 1994 15:09:47 -0500 Received: from UOFT02.UTOLEDO.EDU by UOFT02.UTOLEDO.EDU (PMDF V4.2-10 #3438) id <01H8RHSPMEB4000UOJ@UOFT02.UTOLEDO.EDU>; Fri, 11 Feb 1994 15:05:59 EST Date: Fri, 11 Feb 1994 15:05:59 -0500 (EST) From: "DR. DOUGLAS A. SMITH, UNIVERSITY OF TOLEDO" Subject: Re: CCL:Nomenclature Programs To: eslone@mason1.gmu.edu Cc: chemistry@ccl.net Message-id: <01H8RHSPMXLU000UOJ@UOFT02.UTOLEDO.EDU> X-Envelope-to: chemistry@ccl.net X-VMS-To: IN%"eslone@mason1.gmu.edu" X-VMS-Cc: CHEMISTRY MIME-version: 1.0 Content-transfer-encoding: 7BIT There is already a program that can take a structure and generate a name >from the graphical input. It is called Autonom, and was developed and is maintained by the folks at the Beilstein Institute. It runs on a PC and I believe a VAX. For a software review, see: Smith, D. A. J. Am. Chem. Soc. 1992, 114, 10680-1. For articles describing the algorithms, see: Goebels, L; Lawson, A. J.; Wisniewski, J. L. J. Chem. Inf. Comput. Sci. 1991, 31, 216. Wisniewski, J. L. J. Chem. Inf. Comput. Sci. 1990, 30, 324. The program is sold through Springer-Verlag, 175 Fifth Avenue, NY, NY 10010. Voice: 212-460-1500. Fax 212-473-6272. The person who used to be in charge and may still be was Barbara Lange. Doug Douglas A. Smith Assistant Professor Department of Chemistry and member, Center for Drug Design and Development The University of Toledo Toledo, OH 43606-3390 voice 419-537-2116 fax 419-537-4033 email dsmith@uoft02.utoledo.edu From CHM001@marshall.wvnet.edu Fri Feb 11 17:21:42 1994 Received: from muvms3.mu.wvnet.edu for CHM001@marshall.wvnet.edu by www.ccl.net (8.6.4/930601.1506) id RAA29945; Fri, 11 Feb 1994 17:03:29 -0500 Received: from marshall.wvnet.edu by marshall.wvnet.edu (PMDF V4.2-15 #4717) id <01H8RLWZYTHS90MYBK@marshall.wvnet.edu>; Fri, 11 Feb 1994 17:00:57 EST Date: Fri, 11 Feb 1994 17:00:57 -0500 (EST) From: "DR. LAWRENCE R. SCHMITZ" Subject: RE:thermochem in gaussian To: chemistry@ccl.net Message-id: <01H8RLX005PU90MYBK@marshall.wvnet.edu> X-VMS-To: _IN%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Mike McAllister writes: "Is there a reasonably straight forward way to get calculated enthalpies from a gaussian frequency job??" My colleagues and I have been working on simple scheme to calculate heats of formation from 6-31G* energies for several years. Our approach is to add an empirically determine set of increments to the HF/6-31G* energy. Once the increments have been determined and the 6-31G* calculation done, the rest of the calculation is simple (back of an envelope). We have published increment suitable for determining heats of formation for a number of common functional groups as summarized below. Alkenes. J. Comput. Chem., submitted. (write to me if you need these) Alkyl Radicals. J. Phys. Org. Chem., 6, 551 (1993). Thiols. Heteroatom Chem. 1992, 3, 69. Acids and Esters. J. Comput. Chem., 13, 838 (1992). Aldehydes and Ketones. J. Phys. Org. Chem., 5, 225 (1992). Alcohols and Ethers. J. Am. Chem. Soc., 114, 2880 (1992). Alkanes and Aliphatic Amines. J. Phys. Org. Chem., 3, 732 (1990). Larry Larry Schmitz Department of Chemistry Marshall University Huntington, WV 25755 CHM001@MARSHALL.WVNET.EDU From jkl@ccl.net Fri Feb 11 18:21:39 1994 Received: from krakow.ccl.net for jkl@ccl.net by www.ccl.net (8.6.4/930601.1506) id RAA00291; Fri, 11 Feb 1994 17:36:29 -0500 From: Jan Labanowski Received: from localhost for jkl@ccl.net by krakow.ccl.net (8.6.4/920428.1525) id RAA02625; Fri, 11 Feb 1994 17:36:28 -0500 Date: Fri, 11 Feb 1994 17:36:28 -0500 Message-Id: <199402112236.RAA02625@krakow.ccl.net> To: chemistry@ccl.net Subject: Re: Questions about MDL Forwarding: Mail from '"Michele Meyers, Extension 1385" ' dated: Fri, 11 Feb 1994 08:02:18 -0800 (PST) Cc: jkl@ccl.net Forwarding a clarification to the list... Jan, jkl@ccl.net ---------- Begin Forwarded Message ---------- >From MICHELE@mdli.com Fri Feb 11 11:44:46 1994 Date: Fri, 11 Feb 1994 08:02:18 -0800 (PST) From: "Michele Meyers, Extension 1385" Subject: Re: Questions about MDL To: jkl@ccl.net Patrick van der Valk (FS300627@Sol.YorkU.Ca) inquired: >Hi there, > >I am interested in obtaining the ISIS/DRAW & ISIS/BASE package.However, a >couple of days ago someone told me that the company that supports this >package (MDL) is in serious problems. Does anyone know more about this? >Thanks. ---------- signature deleted ------- Your inquiry about the state of MDL was forwarded to me by a number of MDL's partner companies. I would like to reply briefly and encourage you to contact us directly for more information. MDL is indeed alive and well here in San Leandro, CA. We became a public company back in July, 1993. The information you may have heard about financial difficulty stems from our former owners, Maxwell Communications, being bankrupt. MDL was one of the few profitable businesses owned by this company and as such, we went public to earn money to pay off the debtors of our parent. As a new company with a new name, MDL is strong financially, our products are being enhanced to deliver new functionality, and you can count on long-term support from us for any products you purchase. We have been a profitable company for the 15 years we have been in business and continue strong now that we are out from under the Maxwell umbrella. I hope you feel more confident about purchasing MDL products. Feel free to contact me to ask more specific questions, or contact our telemarketing group at 800 MDL 0064 for details on our products. Michele Meyers Manager, Business Relationships Third Party Marketing MDL Information Systems, Inc. michele@mdli.com 510 895-1313 x 1385 ----------- End Forwarded Message ----------- From hogue@canada.den.mmc.com Fri Feb 11 19:21:40 1994 Received: from canada.den.mmc.com for hogue@canada.den.mmc.com by www.ccl.net (8.6.4/930601.1506) id SAA00697; Fri, 11 Feb 1994 18:44:42 -0500 Received: by canada.den.mmc.com (4.1/1.34.a) id AA09418; Fri, 11 Feb 94 16:44:10 MST Date: Fri, 11 Feb 94 16:44:10 MST From: hogue@canada.den.mmc.com (Pat Hogue 1-2183) Message-Id: <9402112344.AA09418@canada.den.mmc.com> To: chemistry@ccl.net Subject: Molecular Modeling TV Course In my earlier post about the ACS TV course "Molecular Modeling: The Small Molecule Approach (Success Stories)" I forgot to mention that a description can be found in the January 24, 1994 issue of Chemical and Engineering News. The ACS phone number is 1-800-227-5558 or (202) 872-6124, their fax number is (202) 872-6336. Hope this is helpful information. Pat Hogue From FS300627@Sol.YorkU.CA Fri Feb 11 19:29:38 1994 Received: from Sol.YorkU.CA for FS300627@Sol.YorkU.CA by www.ccl.net (8.6.4/930601.1506) id SAA00780; Fri, 11 Feb 1994 18:56:55 -0500 From: Received: from Sol.YorkU.CA by Sol.YorkU.CA (PMDF #12410) id <01H8RQ1V1MMS90SG3P@Sol.YorkU.CA>; Fri, 11 Feb 1994 18:56 EDT Date: Fri, 11 Feb 1994 18:56 EDT Subject: MDL: Alive 'n' Kicking To: chemistry@ccl.net Message-id: <01H8RQ1V1MMS90SG3P@Sol.YorkU.CA> X-Envelope-to: chemistry@ccl.net X-VMS-To: IN%"chemistry@ccl.net" I would like to thank everybody who told me about MDL (or MDLi as it is now called). I got several messages and phone calls from the people at MDLi and they assured me that they are doing (very) well. So I appologize if I caused unnecessary panic. ************************************************************************** ** Patrick van der Valk | It is a capital mistake to theorize * ** BioMimic | before one has data. Insensibly one * ** | begins to twist facts to suit theories * ** e-mail:FS300627@Sol.YorkU.Ca | instead of theories to suit facts. * ** Phone: (416) 739-0783 | * ** Fax: (416) 650-3558 | -Sherlock Holmes- * **************************************************************************